[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate

C26H38O3 — CID 11994181

IUPAC[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OCC2=CC[C@H]3C4=CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C26H38O3/c1-16(27)29-23-22-17(15-28-23)7-9-19-18-8-10-21-24(2,3)12-6-13-25(21,4)20(18)11-14-26(19,22)5/h7-8,19-23H,6,9-15H2,1-5H3/t19-,20-,21-,22+,23-,25+,26-/m0/s1
InChIKeyFUWJINVJERRROR-LMZXXRHXSA-N
MW398.59 g/mol
LogP6.05
Rot. Bonds1

About [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate

[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate (PubChem CID 11994181) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
PubChem CID11994181
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OCC2=CC[C@H]3C4=CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C26H38O3/c1-16(27)29-23-22-17(15-28-23)7-9-19-18-8-10-21-24(2,3)12-6-13-25(21,4)20(18)11-14-26(19,22)5/h7-8,19-23H,6,9-15H2,1-5H3/t19-,20-,21-,22+,23-,25+,26-/m0/s1
InChIKeyFUWJINVJERRROR-LMZXXRHXSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate?
The IUPAC name of [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate (CID 11994181) is [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate.
What is the SMILES notation for [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate?
The canonical SMILES for [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate is CC(=O)O[C@@H]1OCC2=CC[C@H]3C4=CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21.
What is the InChIKey of [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate?
The InChIKey is FUWJINVJERRROR-LMZXXRHXSA-N. The full InChI is InChI=1S/C26H38O3/c1-16(27)29-23-22-17(15-28-23)7-9-19-18-8-10-21-24(2,3)12-6-13-25(21,4)20(18)11-14-26(19,22)5/h7-8,19-23H,6,9-15H2,1-5H3/t19-,20-,21-,22+,23-,25+,26-/m0/s1.
What are the key properties of [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate?
[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate has a molecular weight of 398.59 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate is sourced from PubChem (CID 11994181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).